[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H84O5 — CID 134738375

About [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134738375) has the molecular formula C51H84O5 and a molecular weight of 777.23 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134738375
• Molecular Formula: C51H84O5
• Molecular Weight: 777.23 g/mol
• Exact Mass: 776.63
• IUPAC Name: [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C51H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,25-28,31-34,37-40,49,52H,3-18,23-24,29-30,35-36,41-48H2,1-2H3/b21-19+,22-20+,27-25+,28-26+,33-31+,34-32+,39-37+,40-38+/t49-/m0/s1
• InChIKey: IKUWBXKDQDBXJF-YOPHYXKGSA-N
• XLogP: 14.85
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.23
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134738375) is [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is IKUWBXKDQDBXJF-YOPHYXKGSA-N. The full InChI is InChI=1S/C51H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,25-28,31-34,37-40,49,52H,3-18,23-24,29-30,35-36,41-48H2,1-2H3/b21-19+,22-20+,27-25+,28-26+,33-31+,34-32+,39-37+,40-38+/t49-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 777.23 g/mol, XLogP of 14.85, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134738375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).